4-(3-hydroxy-3-methylbutyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]benzamide

• ChemBase编号: 682477
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(occ1CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-22(2,26)13-12-16-8-10-17(11-9-16)20(25)23-14-19-15-27-21(24-19)18-6-4-3-5-7-18/h3-11,15,26H,12-14H2,1-2H3,(H,23,25)
• InChIKey: DTTWVSDQYNPMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.784776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4831996
• LogD (pH = 7.4): 3.4832006
• Log P: 3.4832006
• 摩尔折射率: 115.1634 cm^3
• 极化性: 40.597847 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.8
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7